2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid

C12H12O12 — CID 57180365

IUPAC2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid
SMILESC=C=C(C(=O)OC(C(=O)O)C(O)C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H12O12/c1-2-4(12(23,11(21)22)3-5(13)14)10(20)24-7(9(18)19)6(15)8(16)17/h6-7,15,23H,1,3H2,(H,13,14)(H,16,17)(H,18,19)(H,21,22)
InChIKeyBVAKYLUJMYQMGY-UHFFFAOYSA-N
MW348.22 g/mol
LogP-2.57
Rot. Bonds9

About 2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid

2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid (PubChem CID 57180365) has the molecular formula C12H12O12 and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid
PubChem CID57180365
Molecular FormulaC12H12O12
Molecular Weight348.22 g/mol
Exact Mass348.03
IUPAC Name2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid
SMILESC=C=C(C(=O)OC(C(=O)O)C(O)C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H12O12/c1-2-4(12(23,11(21)22)3-5(13)14)10(20)24-7(9(18)19)6(15)8(16)17/h6-7,15,23H,1,3H2,(H,13,14)(H,16,17)(H,18,19)(H,21,22)
InChIKeyBVAKYLUJMYQMGY-UHFFFAOYSA-N
XLogP-2.57
TPSA215.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.22
LogP ≤ 5-2.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid (CID 57180365) is 2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid is C=C=C(C(=O)OC(C(=O)O)C(O)C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is BVAKYLUJMYQMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O12/c1-2-4(12(23,11(21)22)3-5(13)14)10(20)24-7(9(18)19)6(15)8(16)17/h6-7,15,23H,1,3H2,(H,13,14)(H,16,17)(H,18,19)(H,21,22).
What are the key properties of 2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid?
2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 348.22 g/mol, XLogP of -2.57, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-dicarboxy-2-hydroxyethoxy)-1-oxobuta-2,3-dien-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 57180365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).